4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine

• ChemBase ID: 426468
• Molecular Formular: C18H28N6
• Molecular Mass: 328.45512
• Monoisotopic Mass: 328.23754493
• SMILES: n1nc(cn1CC1CCN(Cc2[nH]nc(c2)C)CC1)C1CCCC1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCC(CC1)Cn1nnc(c1)C1CCCC1
• InChI: InChI=1S/C18H28N6/c1-14-10-17(20-19-14)12-23-8-6-15(7-9-23)11-24-13-18(21-22-24)16-4-2-3-5-16/h10,13,15-16H,2-9,11-12H2,1H3,(H,19,20)
• InChIKey: RPYNIWAPTTZIRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine
• IUPAC Traditional name: 4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidine
• Synonyms: 4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.609177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.036720183
• LogD (pH = 7.4): 1.7834755
• Log P: 2.387969
• Molar Refractivity: 107.5492 cm^3
• Polarizability: 36.430294 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -2.41
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5